#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:32:37 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179795 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/91/7009186.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7009186
loop_
_publ_author_name
'Baum, Gerhard'
'Constable, Edwin C.'
'Fenske, Dieter'
'Housecroft, Catherine E.'
'Kulke, Torsten'
'Neuburger, Markus'
'Zehnder, Margareta'
_publ_section_title
;
 Regio- and diastereo-selective formation of dicopper(I) and
 disilver(I) double helicates with chiral 6-substituted
 2,2'∶6',2″-terpyridines
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              945
_journal_paper_doi               10.1039/a909158k
_journal_year                    2000
_chemical_formula_sum            'C52 H58 Ag2 F12 N6 O2 P2'
_chemical_formula_weight         1304.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.641(7)
_cell_length_b                   12.669(2)
_cell_length_c                   8.390(3)
_cell_measurement_temperature    203(2)
_cell_volume                     2606.7(13)
_computing_cell_refinement       'STOE_IPDS software'
_computing_data_collection       'STOE_IPDS software'
_computing_data_reduction        'STOE_IPDS software'
_computing_molecular_graphics    'SCHAKAL (Keller 1993)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device       'STOE IPDS'
_diffrn_measurement_method       'Image Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6901
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         3.99
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_F_000             1320
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.065
_refine_ls_goodness_of_fit_obs   1.048
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         4821
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_restrained_S_obs      1.048
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_obs          0.0253
_refine_ls_shift/esd_max         0.020
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s²(Fo²)+( 0.0486P)²+1.1634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0702
_refine_ls_wR_factor_obs         0.0687
_reflns_number_observed          4773
_reflns_number_total             4821
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a909158k.txt
_cod_data_source_block           const259
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0486P)^2^+1.1634P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.0486P)^2^+1.1634P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7009186
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
P P 0.35152(3) 0.17985(6) 0.96715(7) 0.0368(2) Uani 1 d . .
F1 F 0.28743(8) 0.1719(3) 0.9450(3) 0.0632(6) Uani 1 d . .
F2 F 0.41658(10) 0.1894(2) 0.9869(4) 0.0750(8) Uani 1 d . .
F3 F 0.35688(12) 0.0538(2) 0.9600(3) 0.0595(6) Uani 1 d . .
F4 F 0.35196(15) 0.1748(3) 1.1559(2) 0.0836(10) Uani 1 d . .
F5 F 0.34823(11) 0.3062(2) 0.9708(3) 0.0560(6) Uani 1 d . .
F6 F 0.35272(10) 0.1829(2) 0.7769(2) 0.0522(5) Uani 1 d . .
Ag Ag 0.453663(5) 0.66217(2) 0.597764(15) 0.02815(7) Uani 1 d . .
N1 N 0.47779(8) 0.8129(2) 0.7001(2) 0.0261(4) Uani 1 d . .
C1 C 0.44246(10) 0.8919(2) 0.6674(3) 0.0294(5) Uani 1 d . .
C2 C 0.45381(10) 0.9959(2) 0.7162(3) 0.0360(5) Uani 1 d . .
H2 H 0.42815(10) 1.0501(2) 0.6941(3) 0.031(8) Uiso 1 calc R .
C3 C 0.50380(11) 1.0156(2) 0.7974(4) 0.0382(6) Uani 1 d . .
H3 H 0.51286(11) 1.0847(2) 0.8312(4) 0.052(11) Uiso 1 calc R .
C4 C 0.54139(10) 0.9341(2) 0.8303(3) 0.0338(5) Uani 1 d . .
H4 H 0.57577(10) 0.9476(2) 0.8852(3) 0.072(15) Uiso 1 calc R .
C5 C 0.52699(9) 0.8330(2) 0.7803(3) 0.0273(4) Uani 1 d . .
C6 C 0.56406(9) 0.7413(2) 0.8141(3) 0.0275(4) Uani 1 d . .
C7 C 0.60355(10) 0.7417(3) 0.9470(3) 0.0350(5) Uani 1 d . .
H7 H 0.60685(10) 0.7998(3) 1.0169(3) 0.039(9) Uiso 1 calc R .
C8 C 0.63710(10) 0.6560(4) 0.9731(3) 0.0403(6) Uani 1 d . .
H8 H 0.66457(10) 0.6561(4) 1.0591(3) 0.115(22) Uiso 1 calc R .
C9 C 0.63061(10) 0.5690(3) 0.8729(3) 0.0351(5) Uani 1 d . .
H9 H 0.65254(10) 0.5087(3) 0.8914(3) 0.067(14) Uiso 1 calc R .
C10 C 0.59041(9) 0.5736(2) 0.7433(3) 0.0268(4) Uani 1 d . .
N2 N 0.55839(6) 0.6585(2) 0.7155(2) 0.0258(3) Uani 1 d . .
C11 C 0.58178(9) 0.4830(2) 0.6321(3) 0.0262(4) Uani 1 d . .
N3 N 0.56876(7) 0.5027(2) 0.4747(2) 0.0251(4) Uani 1 d . .
C12 C 0.56099(11) 0.4224(2) 0.3702(3) 0.0280(5) Uani 1 d . .
C13 C 0.54911(12) 0.4491(3) 0.1954(3) 0.0373(5) Uani 1 d . .
H13A H 0.5298(13) 0.3909(12) 0.1402(9) 0.129(28) Uiso 1 calc R .
H13B H 0.58311(14) 0.4615(28) 0.1490(10) 0.088(19) Uiso 1 calc R .
H13C H 0.5267(12) 0.5122(16) 0.1843(4) 0.045(10) Uiso 1 calc R .
C14 C 0.56544(11) 0.3174(2) 0.4208(3) 0.0338(5) Uani 1 d . .
H14 H 0.55956(11) 0.2619(2) 0.3467(3) 0.034(8) Uiso 1 calc R .
C15 C 0.57854(11) 0.2964(2) 0.5809(4) 0.0371(5) Uani 1 d . .
H15 H 0.58172(11) 0.2262(2) 0.6169(4) 0.051(11) Uiso 1 calc R .
C16 C 0.58706(11) 0.3790(2) 0.6891(3) 0.0337(5) Uani 1 d . .
H16 H 0.59619(11) 0.3655(2) 0.7986(3) 0.042(9) Uiso 1 calc R .
O O 0.39604(7) 0.8589(2) 0.5854(2) 0.0358(4) Uani 1 d . .
C17 C 0.34790(9) 0.9267(2) 0.5803(3) 0.0290(4) Uani 1 d . .
H17 H 0.34443(9) 0.9567(2) 0.6877(3) 0.030(8) Uiso 1 calc R .
C18 C 0.34600(10) 1.0161(2) 0.4546(3) 0.0339(5) Uani 1 d . .
H18A H 0.34591(10) 1.0856(2) 0.5057(3) 0.037(9) Uiso 1 calc R .
H18B H 0.37701(10) 1.0117(2) 0.3901(3) 0.044(10) Uiso 1 calc R .
C19 C 0.29181(10) 0.9950(2) 0.3520(3) 0.0328(5) Uani 1 d . .
H19 H 0.27591(10) 1.0576(2) 0.2945(3) 0.032(8) Uiso 1 calc R .
C20 C 0.30142(12) 0.9006(3) 0.2440(3) 0.0368(5) Uani 1 d . .
H20A H 0.33473(12) 0.9097(3) 0.1905(3) 0.053(11) Uiso 1 calc R .
H20B H 0.27048(12) 0.8899(3) 0.1630(3) 0.043(10) Uiso 1 calc R .
C21 C 0.30706(10) 0.8079(2) 0.3643(3) 0.0321(5) Uani 1 d . .
H21A H 0.34345(10) 0.7762(2) 0.3681(3) 0.032(8) Uiso 1 calc R .
H21B H 0.27971(10) 0.7534(2) 0.3350(3) 0.049(11) Uiso 1 calc R .
C22 C 0.29772(9) 0.8584(2) 0.5273(3) 0.0284(4) Uani 1 d . .
C23 C 0.28327(14) 0.7808(3) 0.6533(4) 0.0448(6) Uani 1 d . .
H23A H 0.3115(7) 0.7274(15) 0.6688(28) 0.051(11) Uiso 1 calc R .
H23B H 0.2487(7) 0.7476(19) 0.6187(18) 0.136(32) Uiso 1 calc R .
H23C H 0.2804(13) 0.8178(5) 0.7534(11) 0.068(14) Uiso 1 calc R .
C24 C 0.25598(10) 0.9473(2) 0.4744(3) 0.0311(4) Uani 1 d . .
C25 C 0.20147(12) 0.9052(3) 0.3987(4) 0.0458(7) Uani 1 d . .
H25A H 0.20786(12) 0.8509(19) 0.3212(30) 0.051(11) Uiso 1 calc R .
H25B H 0.1807(6) 0.9624(6) 0.3455(35) 0.081(17) Uiso 1 calc R .
H25C H 0.1811(6) 0.8755(24) 0.4814(7) 0.064(14) Uiso 1 calc R .
C26 C 0.24381(12) 1.0219(3) 0.6104(4) 0.0424(7) Uani 1 d . .
H26A H 0.2776(2) 1.0525(21) 0.6585(27) 0.082(18) Uiso 1 calc R .
H26B H 0.2265(12) 0.9826(6) 0.6909(19) 0.083(18) Uiso 1 calc R .
H26C H 0.2196(11) 1.0777(15) 0.5680(8) 0.067(14) Uiso 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 P F4 91.4(2) . . ?
F1 P F6 89.98(13) . . ?
F4 P F6 178.3(2) . . ?
F1 P F2 178.9(2) . . ?
F4 P F2 89.5(2) . . ?
F6 P F2 89.18(15) . . ?
F1 P F3 91.0(2) . . ?
F4 P F3 90.3(2) . . ?
F6 P F3 88.71(13) . . ?
F2 P F3 89.7(2) . . ?
F1 P F5 90.8(2) . . ?
F4 P F5 90.9(2) . . ?
F6 P F5 90.04(12) . . ?
F2 P F5 88.5(2) . . ?
F3 P F5 177.8(2) . . ?
N1 Ag N3 172.75(7) . 2_656 ?
N1 Ag N2 114.60(8) . 2_656 ?
N3 Ag N2 72.57(8) 2_656 2_656 ?
N1 Ag Ag 91.33(5) . 2_656 ?
N3 Ag Ag 91.95(5) 2_656 2_656 ?
N2 Ag Ag 57.15(4) 2_656 2_656 ?
C1 N1 C5 119.7(2) . . ?
C1 N1 Ag 115.7(2) . . ?
C5 N1 Ag 124.4(2) . . ?
N1 C1 O 112.1(2) . . ?
N1 C1 C2 122.5(2) . . ?
O C1 C2 125.4(2) . . ?
C3 C2 C1 117.5(3) . . ?
C2 C3 C4 120.6(3) . . ?
C5 C4 C3 118.6(2) . . ?
N1 C5 C4 121.1(2) . . ?
N1 C5 C6 116.9(2) . . ?
C4 C5 C6 122.0(2) . . ?
N2 C6 C7 121.1(2) . . ?
N2 C6 C5 118.0(2) . . ?
C7 C6 C5 120.9(2) . . ?
C8 C7 C6 119.0(3) . . ?
C7 C8 C9 120.1(2) . . ?
C8 C9 C10 118.0(3) . . ?
N2 C10 C9 122.0(2) . . ?
N2 C10 C11 117.8(2) . . ?
C9 C10 C11 120.3(2) . . ?
C6 N2 C10 119.9(2) . . ?
C6 N2 Ag 127.1(2) . 2_656 ?
C10 N2 Ag 101.32(13) . 2_656 ?
N3 C11 C16 120.8(2) . . ?
N3 C11 C10 118.5(2) . . ?
C16 C11 C10 120.7(2) . . ?
C12 N3 C11 120.2(2) . . ?
C12 N3 Ag 120.4(2) . 2_656 ?
C11 N3 Ag 118.5(2) . 2_656 ?
N3 C12 C14 121.3(2) . . ?
N3 C12 C13 117.8(2) . . ?
C14 C12 C13 120.8(2) . . ?
C15 C14 C12 119.0(3) . . ?
C14 C15 C16 119.9(3) . . ?
C15 C16 C11 118.8(2) . . ?
C1 O C17 118.7(2) . . ?
O C17 C22 107.8(2) . . ?
O C17 C18 114.9(2) . . ?
C22 C17 C18 104.2(2) . . ?
C19 C18 C17 102.8(2) . . ?
C20 C19 C18 106.9(2) . . ?
C20 C19 C24 102.7(2) . . ?
C18 C19 C24 102.6(2) . . ?
C19 C20 C21 102.4(2) . . ?
C20 C21 C22 104.6(2) . . ?
C23 C22 C17 113.6(2) . . ?
C23 C22 C21 114.5(2) . . ?
C17 C22 C21 107.6(2) . . ?
C23 C22 C24 118.3(2) . . ?
C17 C22 C24 99.5(2) . . ?
C21 C22 C24 101.4(2) . . ?
C25 C24 C26 107.3(2) . . ?
C25 C24 C19 113.5(2) . . ?
C26 C24 C19 114.9(2) . . ?
C25 C24 C22 113.3(2) . . ?
C26 C24 C22 113.8(2) . . ?
C19 C24 C22 93.9(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P F1 1.575(2) . ?
P F4 1.584(2) . ?
P F6 1.600(2) . ?
P F2 1.600(3) . ?
P F3 1.603(3) . ?
P F5 1.604(2) . ?
Ag N1 2.153(2) . ?
Ag N3 2.165(2) 2_656 ?
Ag N2 2.616(2) 2_656 ?
Ag Ag 2.9387(10) 2_656 ?
N1 C1 1.337(3) . ?
N1 C5 1.352(3) . ?
C1 O 1.343(3) . ?
C1 C2 1.399(4) . ?
C2 C3 1.371(4) . ?
C3 C4 1.397(4) . ?
C4 C5 1.383(4) . ?
C5 C6 1.487(3) . ?
C6 N2 1.335(4) . ?
C6 C7 1.407(3) . ?
C7 C8 1.369(5) . ?
C8 C9 1.386(5) . ?
C9 C10 1.399(3) . ?
C10 N2 1.341(3) . ?
C10 C11 1.481(3) . ?
N2 Ag 2.616(2) 2_656 ?
C11 N3 1.351(3) . ?
C11 C16 1.404(4) . ?
N3 C12 1.345(3) . ?
N3 Ag 2.165(2) 2_656 ?
C12 C14 1.398(4) . ?
C12 C13 1.506(4) . ?
C14 C15 1.376(4) . ?
C15 C16 1.388(4) . ?
O C17 1.462(3) . ?
C17 C22 1.539(3) . ?
C17 C18 1.545(4) . ?
C18 C19 1.540(4) . ?
C19 C20 1.533(4) . ?
C19 C24 1.541(4) . ?
C20 C21 1.546(4) . ?
C21 C22 1.547(3) . ?
C22 C23 1.511(4) . ?
C22 C24 1.561(4) . ?
C24 C25 1.525(4) . ?
C24 C26 1.534(4) . ?
